Tools for battery research with AIRSS. Scripts to build ab intio databases for cathodes prediction.
airss_port_pymatgen.py -- python script to import airss results (.res) to pymatgen.
remove_diverge.sh -- shell script to remove diverged low energy entries.
res2cif-all.sh -- shell script to convert all res files to cif files.
savetop.sh -- shell script to save all entries with low energies found by CASTEP low accruacy search.
cif_2_vasp.py -- generating vasp inputs from cif files using pymatgen.
hopper.py -- bash for high-throughput calculataions for vasp.
save_entries.py/load_entreis.py --as the name of the file
cpres -- bash script to copy the low energy structures to a subdirectory for quick inspection.